[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate

C39H43NO12S2 — CID 159971588

IUPAC[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
SMILESCON=CCC[C@@H](COC(=O)c1ccc(-c2ccccc2)cc1)OS(C)(=O)=O.CS(=O)(=O)O[C@@H](CCC=O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H23NO6S.C19H20O6S/c1-25-21-14-6-9-19(27-28(2,23)24)15-26-20(22)18-12-10-17(11-13-18)16-7-4-3-5-8-16;1-26(22,23)25-18(8-5-13-20)14-24-19(21)17-11-9-16(10-12-17)15-6-3-2-4-7-15/h3-5,7-8,10-14,19H,6,9,15H2,1-2H3;2-4,6-7,9-13,18H,5,8,14H2,1H3/t19-;18-/m00/s1
InChIKeyOEPPRSJCWVRVGO-ZXNOKPTOSA-N
MW781.90 g/mol
LogP6.10
Rot. Bonds19

About [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate

[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate (PubChem CID 159971588) has the molecular formula C39H43NO12S2 and a molecular weight of 781.90 g/mol. Its IUPAC name is [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
PubChem CID159971588
Molecular FormulaC39H43NO12S2
Molecular Weight781.90 g/mol
Exact Mass781.22
IUPAC Name[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
SMILESCON=CCC[C@@H](COC(=O)c1ccc(-c2ccccc2)cc1)OS(C)(=O)=O.CS(=O)(=O)O[C@@H](CCC=O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H23NO6S.C19H20O6S/c1-25-21-14-6-9-19(27-28(2,23)24)15-26-20(22)18-12-10-17(11-13-18)16-7-4-3-5-8-16;1-26(22,23)25-18(8-5-13-20)14-24-19(21)17-11-9-16(10-12-17)15-6-3-2-4-7-15/h3-5,7-8,10-14,19H,6,9,15H2,1-2H3;2-4,6-7,9-13,18H,5,8,14H2,1H3/t19-;18-/m00/s1
InChIKeyOEPPRSJCWVRVGO-ZXNOKPTOSA-N
XLogP6.10
TPSA178.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.90
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 118337673
[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
CID 140755899
[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate
CID 134233326
[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
CID 118337747
[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate
CID 144931051
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzoate
CID 101417718
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
CID 118337641
[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
CID 11437635
[(3S)-3-methylsulfonyloxybutyl] benzoate
CID 86674940
ethyl 4-azulen-2-ylbenzoate
CID 122206706
[(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate
CID 118108794

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate?
The IUPAC name of [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate (CID 159971588) is [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate.
What is the SMILES notation for [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate?
The canonical SMILES for [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate is CON=CCC[C@@H](COC(=O)c1ccc(-c2ccccc2)cc1)OS(C)(=O)=O.CS(=O)(=O)O[C@@H](CCC=O)COC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate?
The InChIKey is OEPPRSJCWVRVGO-ZXNOKPTOSA-N. The full InChI is InChI=1S/C20H23NO6S.C19H20O6S/c1-25-21-14-6-9-19(27-28(2,23)24)15-26-20(22)18-12-10-17(11-13-18)16-7-4-3-5-8-16;1-26(22,23)25-18(8-5-13-20)14-24-19(21)17-11-9-16(10-12-17)15-6-3-2-4-7-15/h3-5,7-8,10-14,19H,6,9,15H2,1-2H3;2-4,6-7,9-13,18H,5,8,14H2,1H3/t19-;18-/m00/s1.
What are the key properties of [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate?
[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate has a molecular weight of 781.90 g/mol, XLogP of 6.10, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate is sourced from PubChem (CID 159971588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).